Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C₃₂H₄₄F₄N₄O₄ — CID 175570584

About Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175570584) has the molecular formula C₃₂H₄₄F₄N₄O₄ and a molecular weight of 624.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 175570584
• Molecular Formula: C₃₂H₄₄F₄N₄O₄
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.33
• IUPAC Name: tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C(=O)NC(F)C(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)cc1C#N
• InChI: InChI=1S/C32H44F4N4O4/c1-18(29(41)40-28(36)27(34)35)22-16-23(33)24(15-21(22)17-37)38-30(42)26(39-31(43)44-32(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h15-16,18-20,25-28H,5-14H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)/t18?,26-,28?/m0/s1
• InChIKey: DMIDRVDWVGAQJW-YBTNAAQZSA-N
• XLogP: 7.09
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175570584) is tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C(=O)NC(F)C(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)cc1C#N.

What is the InChIKey of Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?

The InChIKey is DMIDRVDWVGAQJW-YBTNAAQZSA-N. The full InChI is InChI=1S/C32H44F4N4O4/c1-18(29(41)40-28(36)27(34)35)22-16-23(33)24(15-21(22)17-37)38-30(42)26(39-31(43)44-32(2,3)4)25(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h15-16,18-20,25-28H,5-14H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)/t18?,26-,28?/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?

Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 624.72 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175570584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175570584 — identifiers, structure, computed properties (public domain)

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